ethyl 3-(6-imino-9,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-oxopropanoate

C17H19N3O3 — CID 57087215

IUPACethyl 3-(6-imino-9,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-oxopropanoate
SMILES[H]/N=C1\C2C=CCN2Cc2ccccc2N1CC(=O)C(=O)OCC
InChIInChI=1S/C17H19N3O3/c1-2-23-17(22)15(21)11-20-13-7-4-3-6-12(13)10-19-9-5-8-14(19)16(20)18/h3-8,14,18H,2,9-11H2,1H3/b18-16+
InChIKeyCZERBBCMAUXCMK-FBMGVBCBSA-N
MW313.36 g/mol
LogP1.36
Rot. Bonds4

About ethyl 3-(6-imino-9,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-oxopropanoate

ethyl 3-(6-imino-9,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-oxopropanoate (PubChem CID 57087215) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl 3-(6-imino-9,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(6-imino-9,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-oxopropanoate
PubChem CID57087215
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Nameethyl 3-(6-imino-9,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-oxopropanoate
SMILES[H]/N=C1\C2C=CCN2Cc2ccccc2N1CC(=O)C(=O)OCC
InChIInChI=1S/C17H19N3O3/c1-2-23-17(22)15(21)11-20-13-7-4-3-6-12(13)10-19-9-5-8-14(19)16(20)18/h3-8,14,18H,2,9-11H2,1H3/b18-16+
InChIKeyCZERBBCMAUXCMK-FBMGVBCBSA-N
XLogP1.36
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-imino-9,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(6-imino-9,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-oxopropanoate (CID 57087215) is ethyl 3-(6-imino-9,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(6-imino-9,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(6-imino-9,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-oxopropanoate is [H]/N=C1\C2C=CCN2Cc2ccccc2N1CC(=O)C(=O)OCC.
What is the InChIKey of ethyl 3-(6-imino-9,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-oxopropanoate?
The InChIKey is CZERBBCMAUXCMK-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-2-23-17(22)15(21)11-20-13-7-4-3-6-12(13)10-19-9-5-8-14(19)16(20)18/h3-8,14,18H,2,9-11H2,1H3/b18-16+.
What are the key properties of ethyl 3-(6-imino-9,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-oxopropanoate?
ethyl 3-(6-imino-9,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-oxopropanoate has a molecular weight of 313.36 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-imino-9,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-oxopropanoate is sourced from PubChem (CID 57087215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).